1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile

C18H16ClN7OS — CID 138712932

IUPAC1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3(C#N)CC3)c2=O)nc1
InChIInChI=1S/C18H16ClN7OS/c1-2-28-12-4-3-11(21-8-12)7-22-14-16(27)26(18(10-20)5-6-18)15-13(24-14)9-23-17(19)25-15/h3-4,8-9H,2,5-7H2,1H3,(H,22,24)
InChIKeySWLIRRBQEMXZAJ-UHFFFAOYSA-N
MW413.89 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile

1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile (PubChem CID 138712932) has the molecular formula C18H16ClN7OS and a molecular weight of 413.89 g/mol. Its IUPAC name is 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile
PubChem CID138712932
Molecular FormulaC18H16ClN7OS
Molecular Weight413.89 g/mol
Exact Mass413.08
IUPAC Name1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3(C#N)CC3)c2=O)nc1
InChIInChI=1S/C18H16ClN7OS/c1-2-28-12-4-3-11(21-8-12)7-22-14-16(27)26(18(10-20)5-6-18)15-13(24-14)9-23-17(19)25-15/h3-4,8-9H,2,5-7H2,1H3,(H,22,24)
InChIKeySWLIRRBQEMXZAJ-UHFFFAOYSA-N
XLogP2.97
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile (CID 138712932) is 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile is CCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3(C#N)CC3)c2=O)nc1.
What is the InChIKey of 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile?
The InChIKey is SWLIRRBQEMXZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7OS/c1-2-28-12-4-3-11(21-8-12)7-22-14-16(27)26(18(10-20)5-6-18)15-13(24-14)9-23-17(19)25-15/h3-4,8-9H,2,5-7H2,1H3,(H,22,24).
What are the key properties of 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile?
1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile has a molecular weight of 413.89 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 138712932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).